ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate

C30H35NO3S — CID 143050878

IUPACethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCCC(CCC)c1c(-c2ccc(OCc3ccccc3)cc2)n(C)c2cc(C(=O)OCC)sc12
InChIInChI=1S/C30H35NO3S/c1-5-11-22(12-6-2)27-28(31(4)25-19-26(35-29(25)27)30(32)33-7-3)23-15-17-24(18-16-23)34-20-21-13-9-8-10-14-21/h8-10,13-19,22H,5-7,11-12,20H2,1-4H3
InChIKeyJTPCRDYFMJRMQP-UHFFFAOYSA-N
MW489.68 g/mol
LogP8.35
Rot. Bonds11

About ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate

ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 143050878) has the molecular formula C30H35NO3S and a molecular weight of 489.68 g/mol. Its IUPAC name is ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID143050878
Molecular FormulaC30H35NO3S
Molecular Weight489.68 g/mol
Exact Mass489.23
IUPAC Nameethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCCC(CCC)c1c(-c2ccc(OCc3ccccc3)cc2)n(C)c2cc(C(=O)OCC)sc12
InChIInChI=1S/C30H35NO3S/c1-5-11-22(12-6-2)27-28(31(4)25-19-26(35-29(25)27)30(32)33-7-3)23-15-17-24(18-16-23)34-20-21-13-9-8-10-14-21/h8-10,13-19,22H,5-7,11-12,20H2,1-4H3
InChIKeyJTPCRDYFMJRMQP-UHFFFAOYSA-N
XLogP8.35
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
6-Cyclohexyl-4-methyl-5-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11239190
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737
3-[2-Methyl-5-(2-phenylmethoxy-5-thiophen-3-ylphenyl)pyrrol-1-yl]benzoic acid
CID 44413120
5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
CID 118713193
Methyl 4-(3-methoxybenzyl)-2-methyl-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011402
1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide
CID 127038056
4-methyl-N-[3-(phenoxymethyl)phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 52012374
6-Cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylate
CID 72199426
4-[(4-Methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038784
Ethyl 1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46039270
1-[1-[4-[(4-Methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]pentan-1-one
CID 127037686

Frequently Asked Questions

What is the IUPAC name of ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate (CID 143050878) is ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate is CCCC(CCC)c1c(-c2ccc(OCc3ccccc3)cc2)n(C)c2cc(C(=O)OCC)sc12.
What is the InChIKey of ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is JTPCRDYFMJRMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3S/c1-5-11-22(12-6-2)27-28(31(4)25-19-26(35-29(25)27)30(32)33-7-3)23-15-17-24(18-16-23)34-20-21-13-9-8-10-14-21/h8-10,13-19,22H,5-7,11-12,20H2,1-4H3.
What are the key properties of ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 489.68 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 143050878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).